- 5 of 5 defined stereocentres
4-(5-Hydroxy-3,7-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl beta-D-glucopyranoside
COc1cc(c2c(c1)oc(c(c2=O)OC)c3ccc(cc3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI=1S/C23H24O11/c1-30-12-7-13(25)16-14(8-12)33-21(22(31-2)18(16)27)10-3-5-11(6-4-10)32-23-20(29)19(28)17(26)15(9-24)34-23/h3-8,15,17,19-20,23-26,28-29H,9H2,1-2H3/t15-,17-,19+,20-,23-/m1/s1
AMYHLRMWVVIQBZ-BPAZWDACSA-N
CSID:20119978, http://www.chemspider.com/Chemical-Structure.20119978.html (accessed 11:07, Mar 29, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 691.69 (Adapted Stein & Brown method) Melting Pt (deg C): 302.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.88E-021 (Modified Grain method) Subcooled liquid VP: 6.1E-018 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 998.3 log Kow used: 0.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.93E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.064E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.69 (KowWin est) Log Kaw used: -20.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.484 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9793 Biowin2 (Non-Linear Model) : 0.7420 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6284 (weeks-months) Biowin4 (Primary Survey Model) : 3.9075 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8716 Biowin6 (MITI Non-Linear Model): 0.1688 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5670 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.13E-016 Pa (6.1E-018 mm Hg) Log Koa (Koawin est ): 21.484 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.69E+009 Octanol/air (Koa) model: 7.48E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 313.8850 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.535 Min Ozone Reaction: OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.433 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.12 Log Koc: 1.179 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.69 (estimated) Volatilization from Water: Henry LC: 3.93E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.252E+019 hours (1.355E+018 days) Half-Life from Model Lake : 3.547E+020 hours (1.478E+019 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000176 0.319 1000 Water 43.4 900 1000 Soil 56.5 1.8e+003 1000 Sediment 0.0874 8.1e+003 0 Persistence Time: 1.01e+003 hr
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